2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde

C15H26O3 — CID 11322786

IUPAC2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
SMILESCOC(OC)[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1CC=O
InChIInChI=1S/C15H26O3/c1-10(2)12-7-6-11(3)13(8-9-16)14(12)15(17-4)18-5/h6,9-10,12-15H,7-8H2,1-5H3/t12-,13+,14-/m1/s1
InChIKeyNEXZWNWSEPIUII-HZSPNIEDSA-N
MW254.37 g/mol
LogP3.05
Rot. Bonds6

About 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde

2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde (PubChem CID 11322786) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
PubChem CID11322786
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
SMILESCOC(OC)[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1CC=O
InChIInChI=1S/C15H26O3/c1-10(2)12-7-6-11(3)13(8-9-16)14(12)15(17-4)18-5/h6,9-10,12-15H,7-8H2,1-5H3/t12-,13+,14-/m1/s1
InChIKeyNEXZWNWSEPIUII-HZSPNIEDSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(1S,6R)-6-(dimethoxymethyl)-6-methylcyclohex-2-en-1-yl]propanal
CID 10900328
methyl (6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate
CID 59930671
3-(Diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 78130438
1,1-Dimethoxyethane;3,7-dimethyloct-6-enal
CID 87815503
2-[(1R,5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
CID 87926251
(E)-11,11-dimethoxy-4,8-dimethylundec-7-enal
CID 156409605
11,11-Dimethoxy-4,8-dimethylundec-7-enal
CID 156747021
(1R,2R)-2,4-dimethylcyclohex-3-ene-1-carbaldehyde;trimethoxymethane
CID 157990834
(4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 170070062
methyl (1R,2R,6R)-3-methyl-2-(2-oxoethyl)-6-propan-2-ylcyclohex-3-ene-1-carboxylate
CID 10857531
(3R,4R)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 71605959

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde (CID 11322786) is 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde is COC(OC)[C@@H]1[C@@H](C(C)C)CC=C(C)[C@@H]1CC=O.
What is the InChIKey of 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
The InChIKey is NEXZWNWSEPIUII-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)12-7-6-11(3)13(8-9-16)14(12)15(17-4)18-5/h6,9-10,12-15H,7-8H2,1-5H3/t12-,13+,14-/m1/s1.
What are the key properties of 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde has a molecular weight of 254.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde is sourced from PubChem (CID 11322786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).